Vibrational, mechanical, electronic and thermodynamic properties of rhenium-based perovskites XReO3 (X= Li, Be) by an ab-initio computation
First-principles density functional theory calculations were used to determine the structural,
elastic, electronic and thermodynamic properties of XReO 3 (X= Li, Be) cubic perovskite …
elastic, electronic and thermodynamic properties of XReO 3 (X= Li, Be) cubic perovskite …
[HTML][HTML] Lattice dynamics, mechanical stability and electronic structure of Fe-based Heusler semiconductors
The structural and mechanical stability of Fe2TaAl and Fe2TaGa alloys along with the
electronic properties are explored with the help of density functional theory. On applying …
electronic properties are explored with the help of density functional theory. On applying …
Electronic structure and optical response of double perovskite Rb2NaCoF6 for optoelectronic devices
The bonding nature, structural, electrical, and optical properties of Rb 2 NaCoF 6 has been
investigated using density functional theory (DFT) calculations in this communication. The …
investigated using density functional theory (DFT) calculations in this communication. The …
[HTML][HTML] Structural, electronic, magnetic and thermoelectric properties of Full-Heusler Fe2MnSi: Ab initio calculations
The linear wave augmented plane waves method at full potential using the functional
density theory and applying the approximation methods “GGA-PBE, PBE-sol, mBJ and …
density theory and applying the approximation methods “GGA-PBE, PBE-sol, mBJ and …
Electronic structure, magnetism and thermoelectric properties of double perovskite Sr2HoNbO6
First principles calculations on structural, electronic, magnetic and thermoelectric properties
of newly synthesized perovskite Sr 2 HoNbO 6 are carried out at the behest of much reliable …
of newly synthesized perovskite Sr 2 HoNbO 6 are carried out at the behest of much reliable …
Co2CrGa as a novel promising thermoelectric and magnetocaloric material
Abstract The optimization of Co 2 CrGa structure by full-potential linearized augmented
plane wave (FPLAPW) with the Perdew–Burke–Ernzehof generalized gradient …
plane wave (FPLAPW) with the Perdew–Burke–Ernzehof generalized gradient …
A promising thermoelectric response of HfRhSb half Heusler compound at high temperature: a first principle study
The thermoelectric properties of novel ternary half Heusler compound HfRhSb has been
studied by using the density functional theory (DFT) in combination with Boltzmann transport …
studied by using the density functional theory (DFT) in combination with Boltzmann transport …
[HTML][HTML] Scrutinized the inherent spin half-metallicity and thermoelectric response of f-electron-based RbMO3 (M = Np, Pu) perovskites: a computational …
In the hunt for novel materials, we present self-consistent ab initio simulations of the
structural stability, electronic profile, and transport properties of f-electron-based RbMO3 (M …
structural stability, electronic profile, and transport properties of f-electron-based RbMO3 (M …
Electronic phase transition from semiconducting to metallic in cubic halide CsYbCl3 perovskite under hydrostatic pressure
Throughout this study the density functional theory has been employed to investigate the
structural, electronic, optical, and mechanical properties of cubic halide perovskite CsYbCl 3 …
structural, electronic, optical, and mechanical properties of cubic halide perovskite CsYbCl 3 …
Full Heusler alloys (Co2TaSi and Co2TaGe) as potential spintronic materials with tunable band profiles
DFT based structural optimizations and cohesive energies of novel Co-based Heusler
compounds confirm the stability of these alloys in L2 1 phase (Cu 2 MnAl prototype). Later …
compounds confirm the stability of these alloys in L2 1 phase (Cu 2 MnAl prototype). Later …